
 Azepexole

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.8579   -1.2015    0.8978 C   0  0  0  0  0
    2.3278   -0.0206    0.0906 C   0  0  0  0  0
    3.3651    0.9719   -0.2433 N   0  0  0  0  0
    4.3569    0.4731   -1.2215 C   0  0  0  0  0
    3.9912    0.5141   -2.7198 C   0  0  0  0  0
    4.0758    1.8855   -3.2799 C   0  0  0  0  0
    3.9187    3.0704   -2.6002 C   0  0  0  0  0
    3.6159    3.3672   -1.1844 C   0  0  0  0  0
    2.7224    2.2647   -0.5812 C   0  0  0  0  0
    4.0778    4.0939   -3.4858 O   0  0  0  0  0
    4.3129    3.4572   -4.6693 C   0  0  0  0  0
    4.3334    2.1465   -4.6029 N   0  0  0  0  0
    4.5170    4.2385   -5.7295 N   0  0  0  0  0
    2.0211   -1.8117    1.2542 H   0  0  0  0  0
    3.4188   -0.8605    1.7743 H   0  0  0  0  0
    3.5034   -1.8537    0.3033 H   0  0  0  0  0
    1.5601    0.4570    0.7135 H   0  0  0  0  0
    1.8198   -0.3816   -0.8117 H   0  0  0  0  0
    4.6357   -0.5565   -0.9730 H   0  0  0  0  0
    5.2857    1.0388   -1.0637 H   0  0  0  0  0
    4.6946   -0.1270   -3.2652 H   0  0  0  0  0
    2.9903    0.1018   -2.8873 H   0  0  0  0  0
    4.5420    3.4723   -0.6083 H   0  0  0  0  0
    3.0850    4.3245   -1.1211 H   0  0  0  0  0
    2.3065    2.6674    0.3517 H   0  0  0  0  0
    1.8693    2.0945   -1.2537 H   0  0  0  0  0
    4.8042    5.1895   -5.5407 H   0  0  0  0  0
    4.9904    3.8008   -6.5094 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  2 18  1  0  0  0
  3  9  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  6  7  2  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
M  END

>  <Chemical Name>
Azepexole

>  <PubChem CID>
2277

>  <Formula>
C9H15N3O

>  <Molecular Weight>
181.239000

>  <IUPAC Name>
6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN1CCC2=C(CC1)OC(=N2)N

>  <Isomeric SMILES>
CCN1CCC2=C(CC1)OC(=N2)N

>  <InChI Std. ID>
InChI=1S/C9H15N3O/c1-2-12-5-3-7-8(4-6-12)13-9(10)11-7/h2-6H2,1H3,(H2,10,11)

>  <InChI Key>
ZNXAJGZPUQOEDZ-UHFFFAOYSA-N

